Microhydration effects on geometric properties and electronic absorption spectra of ortho-aminobenzoic acid

Author(s)

Olivier, Danilo da Silva ^[1] ; Ito, Amando Siuiti ^[1] ; Galembeck, Sergio Emanuel ^[2]

Affiliation

^[1] Univ Sao Paulo, FFCLRP, Dept Fis, BR-05508 Sao Paulo - Brazil

^[2] Univ Sao Paulo, FFCLRP, Dept Quim, BR-14040901 Ribeirao Preto, SP - Brazil

• Document type: Journal article
• Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 147, p. 328-333, AUG 5 2015.
• Web of Science Citations: 2

Abstract

TD-DFT and a combination of polarized continuum model (PCM) and microhydration methods helped to simulate the optical electronic absorption spectrum of ortho-aminobenzoic acid (o-Abz). The microhydration method involved the use of different numbers, from 1 to 5, of first solvation layer water molecules. We examined how implicit and explicit water affected the energies of the HOMO-LUMO transition in the o-Abz/water systems. Adding until five water molecules, the theoretical spectrum becomes closer to the experimental data. Microhydration combined with the PCM method leads to agreement between the theoretical result for five water molecules and the experimentally measured absorption bands. (C) 2015 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site
• Grantee: Sergio Emanuel Galembeck
• Support Opportunities: Regular Research Grants